2-Propoxyacetic acid

Introduction

CAS No. :	54497-00-6	MDL No. :	MFCD09744041
Formula :	C5H10O3	Boiling Point :	-
Linear Structure Formula :	C3H7OCH2COOH	InChI Key :	SGUYGLMQEOSQTH-UHFFFAOYSA-N
M.W :	118.13	Pubchem ID :	100383
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.01
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	25.4 mg/ml ; 0.215 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	8.96 mg/ml ; 0.0759 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	33.8 mg/ml ; 0.286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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